PubChemLite - Ps(18:4(6z,9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z)) (C46H70NO10P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,42-43H,3-4,9-10,15-16,20,24-25,30-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t42-,43+/m1/s1

InChIKey

FRTSBNHSXOMEMK-PFNDHQAYSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	828.48103	283.2
[M+Na]+	850.46297	289.9
[M-H]-	826.46647	283.7
[M+NH4]+	845.50757	293.2
[M+K]+	866.43691	290.3
[M+H-H2O]+	810.47101	273.4
[M+HCOO]-	872.47195	282.5
[M+CH3COO]-	886.48760	294.3
[M+Na-2H]-	848.44842	264.4
[M]+	827.47320	279.5
[M]-	827.47430	279.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.48103

283.2

[M+Na]+

850.46297

289.9

[M-H]-

826.46647

283.7

[M+NH4]+

845.50757

293.2

[M+K]+

866.43691

290.3

[M+H-H2O]+

810.47101

273.4

[M+HCOO]-

872.47195

282.5

[M+CH3COO]-

886.48760

294.3

[M+Na-2H]-

848.44842

264.4

[M]+

827.47320

279.5

[M]-

827.47430

279.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ps(18:4(6z,9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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